Information card for entry 4033110

Structure parameters

• Formula: C22 H20 N4 O2 S
• Calculated formula: C22 H19 N4 O2 S
• SMILES: S(=O)(=O)(NC(=C(c1ccccc1)c1ccccc1)[C@@H](N=N#N)C)c1ccccc1
• Title of publication: Copper-Catalyzed Azidative Multifunctionalization of Alkynes.
• Authors of publication: Zheng, Guangfan; Sun, Jiaqiong; Liu, Yang; Yang, Shengbiao; Li, Yan; Sun, Haizhu; Zhang, Qian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12813 - 12820
• a: 5.774 Å
• b: 14.657 Å
• c: 12.222 Å
• α: 90°
• β: 101.02°
• γ: 90°
• Cell volume: 1015.27 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No